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PAU : Summary
Code
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PAU
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One-letter code
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A
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Molecule name
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PANTOTHENOIC ACID
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Synonyms
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N-[(2R)-2,4-DIHYDROXY-3,3-DIMETHYLBUTANOYL]-BETA-ALANINE
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Systematic names
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Formula
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C9 H17 N O5
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Formal charge
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0
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Molecular weight
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219.235 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C(NCCC(=O)O)C(O)C(C)(C)CO |
SMILES
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CACTVS |
3.370 |
CC(C)(CO)[CH](O)C(=O)NCCC(O)=O |
SMILES
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OpenEye OEToolkits |
1.7.2 |
CC(C)(CO)C(C(=O)NCCC(=O)O)O |
Canonical SMILES
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CACTVS |
3.370 |
CC(C)(CO)[C@@H](O)C(=O)NCCC(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.7.2 |
CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O |
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IUPAC InChI | InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 |
IUPAC InChI key | GHOKWGTUZJEAQD-ZETCQYMHSA-N |
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wwPDB Information |
Atom count
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32 (15 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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peptide-like
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Type code
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HETAIN
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Is modified
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Yes
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Standard parent
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ALA
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Defined at
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2004-03-26
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Last modified at
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2021-03-13
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Status
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Released
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Obsoleted
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Not Assigned
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